2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine

C21H19N5S — CID 127028397

IUPAC2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
SMILESCc1ncn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)n1
InChIInChI=1S/C21H19N5S/c1-14-22-13-26(25-14)17-8-9-18-16(12-17)7-10-19-21(23-18)24-20(27-19)11-15-5-3-2-4-6-15/h2-6,8-9,12-13,23H,7,10-11H2,1H3
InChIKeyBIXGZXGNRYXDIM-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.47
Rot. Bonds3

About 2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine

2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine (PubChem CID 127028397) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine.

Molecular Properties

Compound Name2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
PubChem CID127028397
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC Name2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
SMILESCc1ncn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)n1
InChIInChI=1S/C21H19N5S/c1-14-22-13-26(25-14)17-8-9-18-16(12-17)7-10-19-21(23-18)24-20(27-19)11-15-5-3-2-4-6-15/h2-6,8-9,12-13,23H,7,10-11H2,1H3
InChIKeyBIXGZXGNRYXDIM-UHFFFAOYSA-N
XLogP4.47
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
CID 127025655
2-benzyl-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
CID 127028395
2-[(4-fluorophenyl)methyl]-7-(4-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
CID 127028409
2-[(4-fluorophenyl)methyl]-7-(5-methylimidazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine
CID 127028410
N-(2-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,3-thiazol-2-amine
CID 16373203
4-N,4-N-diethyl-1-N-[4-[4-(4-ethyl-1,2,4-triazol-4-ium-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzene-1,4-diamine
CID 58910543
2-[1-[3-(1,2,4-Triazol-1-yl)phenyl]pentyl]-1,3-thiazol-4-amine
CID 174750075
2-[[3-(1,2,4-Triazol-1-yl)phenyl]methyl]-1,3-thiazol-4-amine
CID 174750215
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-methyl-4-(tetrazol-1-yl)aniline
CID 65724710
3-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 72105088
1-(2-methylphenyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole
CID 72881734

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
The IUPAC name of 2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine (CID 127028397) is 2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine.
What is the SMILES notation for 2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
The canonical SMILES for 2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine is Cc1ncn(-c2ccc3c(c2)CCc2sc(Cc4ccccc4)nc2N3)n1.
What is the InChIKey of 2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
The InChIKey is BIXGZXGNRYXDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S/c1-14-22-13-26(25-14)17-8-9-18-16(12-17)7-10-19-21(23-18)24-20(27-19)11-15-5-3-2-4-6-15/h2-6,8-9,12-13,23H,7,10-11H2,1H3.
What are the key properties of 2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine?
2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine has a molecular weight of 373.49 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(3-methyl-1,2,4-triazol-1-yl)-5,10-dihydro-4H-[1,3]thiazolo[4,5-b][1]benzazepine is sourced from PubChem (CID 127028397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).